data_9JB # _chem_comp.id 9JB _chem_comp.name "3-[(2~{R})-2-oxidanylpropoxy]-2-[[(2~{R})-2-oxidanylpropoxy]methyl]-2-[[(2~{S})-2-oxidanylpropoxy]methyl]propan-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H30 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-24 _chem_comp.pdbx_modified_date 2018-02-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 310.384 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9JB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5O38 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 9JB CAA C1 C 0 1 N N N -16.760 -2.315 -15.263 6.120 -0.583 0.566 CAA 9JB 1 9JB CAB C2 C 0 1 N N N -14.823 -3.036 -5.036 -1.163 4.056 0.572 CAB 9JB 2 9JB CAC C3 C 0 1 N N N -17.727 -3.443 -10.628 1.237 -0.640 0.870 CAC 9JB 3 9JB OAD O1 O 0 1 N N N -17.831 -3.843 -11.975 2.404 -0.747 0.052 OAD 9JB 4 9JB CAE C4 C 0 1 N N N -17.135 -2.948 -12.852 3.632 -0.667 0.779 CAE 9JB 5 9JB CAF C5 C 0 1 N N R -17.540 -3.219 -14.292 4.808 -0.793 -0.192 CAF 9JB 6 9JB OAG O2 O 0 1 N N N -17.313 -4.592 -14.526 4.802 -2.094 -0.782 OAG 9JB 7 9JB OAH O3 O 0 1 N N N -14.876 -5.075 -6.292 1.241 4.152 0.339 OAH 9JB 8 9JB CAI C6 C 0 1 N N R -15.183 -3.710 -6.356 0.020 4.069 -0.399 CAI 9JB 9 9JB CAJ C7 C 0 1 N N N -16.654 -3.550 -6.600 0.013 2.785 -1.230 CAJ 9JB 10 9JB OAK O4 O 0 1 N N N -16.925 -3.975 -7.957 0.004 1.653 -0.357 OAK 9JB 11 9JB CAL C8 C 0 1 N N N -18.309 -3.908 -8.264 -0.003 0.396 -1.035 CAL 9JB 12 9JB CAM C9 C 0 1 N N N -18.470 -4.437 -9.774 -0.012 -0.738 -0.008 CAM 9JB 13 9JB CAN C10 C 0 1 N N N -19.992 -4.526 -10.159 -0.020 -2.085 -0.734 CAN 9JB 14 9JB OAO O5 O 0 1 N N N -20.612 -3.250 -9.984 -0.028 -3.144 0.225 OAO 9JB 15 9JB OAS O6 O 0 1 N N N -15.892 -7.261 -7.811 -4.841 -2.031 -0.792 OAS 9JB 16 9JB CAT C11 C 0 1 N N S -16.999 -8.050 -7.586 -4.831 -0.729 -0.202 CAT 9JB 17 9JB CAU C12 C 0 1 N N N -17.965 -8.007 -8.815 -3.656 -0.619 0.771 CAU 9JB 18 9JB OAV O7 O 0 1 N N N -18.548 -6.727 -9.034 -2.428 -0.715 0.048 OAV 9JB 19 9JB CAW C13 C 0 1 N N N -17.869 -5.855 -9.923 -1.261 -0.624 0.868 CAW 9JB 20 9JB CAY C14 C 0 1 N N N -17.672 -7.552 -6.312 -6.142 -0.502 0.554 CAY 9JB 21 9JB HAAA H1 H 0 0 N N N -16.974 -1.260 -15.035 6.213 -1.337 1.348 HAAA 9JB 22 9JB HAA H2 H 0 1 N N N -15.682 -2.502 -15.152 6.958 -0.672 -0.126 HAA 9JB 23 9JB HAAB H3 H 0 0 N N N -17.066 -2.536 -16.296 6.125 0.410 1.016 HAAB 9JB 24 9JB HABB H4 H 0 0 N N N -13.745 -3.148 -4.848 -1.157 4.972 1.163 HABB 9JB 25 9JB HABA H5 H 0 0 N N N -15.076 -1.967 -5.089 -2.094 3.993 0.009 HABA 9JB 26 9JB HAB H6 H 0 1 N N N -15.388 -3.506 -4.218 -1.079 3.195 1.234 HAB 9JB 27 9JB HACA H7 H 0 0 N N N -16.669 -3.416 -10.330 1.231 -1.448 1.602 HACA 9JB 28 9JB HAC H8 H 0 1 N N N -18.169 -2.443 -10.503 1.243 0.319 1.388 HAC 9JB 29 9JB HAE H9 H 0 1 N N N -16.051 -3.099 -12.743 3.688 0.292 1.294 HAE 9JB 30 9JB HAEA H10 H 0 0 N N N -17.388 -1.910 -12.591 3.676 -1.475 1.509 HAEA 9JB 31 9JB HAF H11 H 0 1 N N N -18.611 -2.994 -14.399 4.716 -0.039 -0.974 HAF 9JB 32 9JB HOAG H12 H 0 0 N N N -17.814 -5.107 -13.904 4.881 -2.816 -0.144 HOAG 9JB 33 9JB HOAH H13 H 0 0 N N N -13.945 -5.184 -6.137 1.315 4.944 0.890 HOAH 9JB 34 9JB HAI H14 H 0 1 N N N -14.625 -3.223 -7.169 -0.063 4.931 -1.062 HAI 9JB 35 9JB HAJ H15 H 0 1 N N N -16.942 -2.496 -6.473 -0.877 2.764 -1.859 HAJ 9JB 36 9JB HAJA H16 H 0 0 N N N -17.221 -4.173 -5.892 0.903 2.753 -1.857 HAJA 9JB 37 9JB HAL H17 H 0 1 N N N -18.666 -2.870 -8.185 -0.893 0.326 -1.661 HAL 9JB 38 9JB HALA H18 H 0 0 N N N -18.882 -4.546 -7.575 0.887 0.314 -1.659 HALA 9JB 39 9JB HANA H19 H 0 0 N N N -20.489 -5.265 -9.513 -0.910 -2.155 -1.360 HANA 9JB 40 9JB HAN H20 H 0 1 N N N -20.085 -4.836 -11.210 0.870 -2.166 -1.358 HAN 9JB 41 9JB HA4 H21 H 0 1 N N N -21.531 -3.309 -10.218 -0.033 -4.028 -0.166 HA4 9JB 42 9JB HOAS H22 H 0 0 N N N -15.317 -7.299 -7.056 -4.931 -2.752 -0.153 HOAS 9JB 43 9JB HAT H23 H 0 1 N N N -16.697 -9.096 -7.431 -4.728 0.023 -0.984 HAT 9JB 44 9JB HAU H24 H 0 1 N N N -18.773 -8.734 -8.648 -3.700 0.340 1.287 HAU 9JB 45 9JB HAUA H25 H 0 0 N N N -17.398 -8.290 -9.714 -3.712 -1.427 1.501 HAUA 9JB 46 9JB HAW H26 H 0 1 N N N -17.998 -6.206 -10.958 -1.267 -1.431 1.600 HAW 9JB 47 9JB HAWA H27 H 0 0 N N N -16.798 -5.832 -9.674 -1.255 0.336 1.385 HAWA 9JB 48 9JB HAYB H28 H 0 0 N N N -16.958 -7.600 -5.477 -6.246 -1.255 1.335 HAYB 9JB 49 9JB HAY H29 H 0 1 N N N -18.001 -6.512 -6.454 -6.135 0.490 1.004 HAY 9JB 50 9JB HAYA H30 H 0 0 N N N -18.543 -8.185 -6.086 -6.980 -0.581 -0.140 HAYA 9JB 51 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 9JB CAA CAF SING N N 1 9JB OAG CAF SING N N 2 9JB CAF CAE SING N N 3 9JB CAE OAD SING N N 4 9JB OAD CAC SING N N 5 9JB CAC CAM SING N N 6 9JB CAN OAO SING N N 7 9JB CAN CAM SING N N 8 9JB CAW CAM SING N N 9 9JB CAW OAV SING N N 10 9JB CAM CAL SING N N 11 9JB OAV CAU SING N N 12 9JB CAU CAT SING N N 13 9JB CAL OAK SING N N 14 9JB OAK CAJ SING N N 15 9JB OAS CAT SING N N 16 9JB CAT CAY SING N N 17 9JB CAJ CAI SING N N 18 9JB CAI OAH SING N N 19 9JB CAI CAB SING N N 20 9JB CAA HAAA SING N N 21 9JB CAA HAA SING N N 22 9JB CAA HAAB SING N N 23 9JB CAB HABB SING N N 24 9JB CAB HABA SING N N 25 9JB CAB HAB SING N N 26 9JB CAC HACA SING N N 27 9JB CAC HAC SING N N 28 9JB CAE HAE SING N N 29 9JB CAE HAEA SING N N 30 9JB CAF HAF SING N N 31 9JB OAG HOAG SING N N 32 9JB OAH HOAH SING N N 33 9JB CAI HAI SING N N 34 9JB CAJ HAJ SING N N 35 9JB CAJ HAJA SING N N 36 9JB CAL HAL SING N N 37 9JB CAL HALA SING N N 38 9JB CAN HANA SING N N 39 9JB CAN HAN SING N N 40 9JB OAO HA4 SING N N 41 9JB OAS HOAS SING N N 42 9JB CAT HAT SING N N 43 9JB CAU HAU SING N N 44 9JB CAU HAUA SING N N 45 9JB CAW HAW SING N N 46 9JB CAW HAWA SING N N 47 9JB CAY HAYB SING N N 48 9JB CAY HAY SING N N 49 9JB CAY HAYA SING N N 50 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 9JB InChI InChI 1.03 "InChI=1S/C14H30O7/c1-11(16)4-19-8-14(7-15,9-20-5-12(2)17)10-21-6-13(3)18/h11-13,15-18H,4-10H2,1-3H3/t11-,12-,13+/m1/s1" 9JB InChIKey InChI 1.03 KKXXPTIHUVGGLQ-UPJWGTAASA-N 9JB SMILES_CANONICAL CACTVS 3.385 "C[C@@H](O)COC[C@](CO)(COC[C@@H](C)O)COC[C@H](C)O" 9JB SMILES CACTVS 3.385 "C[CH](O)COC[C](CO)(COC[CH](C)O)COC[CH](C)O" 9JB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](COCC(CO)(COC[C@@H](C)O)COC[C@H](C)O)O" 9JB SMILES "OpenEye OEToolkits" 2.0.6 "CC(COCC(CO)(COCC(C)O)COCC(C)O)O" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 9JB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[(2~{R})-2-oxidanylpropoxy]-2-[[(2~{R})-2-oxidanylpropoxy]methyl]-2-[[(2~{S})-2-oxidanylpropoxy]methyl]propan-1-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9JB "Create component" 2017-05-24 EBI 9JB "Initial release" 2018-02-14 RCSB #